(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol

C8H7F3O2S — CID 58914155

IUPAC(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol
SMILES[2H]/C(=C(/O)c1cccs1)C(O)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,7,12-13H/b5-4-/i4D
InChIKeyPCGZWDUJVMFOKT-WIEMPLCCSA-N
MW225.21 g/mol
LogP2.57
Rot. Bonds2

About (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol

(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol (PubChem CID 58914155) has the molecular formula C8H7F3O2S and a molecular weight of 225.21 g/mol. Its IUPAC name is (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol.

Molecular Properties

Compound Name(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol
PubChem CID58914155
Molecular FormulaC8H7F3O2S
Molecular Weight225.21 g/mol
Exact Mass225.02
IUPAC Name(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol
SMILES[2H]/C(=C(/O)c1cccs1)C(O)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,7,12-13H/b5-4-/i4D
InChIKeyPCGZWDUJVMFOKT-WIEMPLCCSA-N
XLogP2.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-ylprop-1-en-1-ol
CID 68622229
(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
2,2,2-trifluoro-1-thiophen-2-ylethanol
CID 10954147
(E)-3-[(4-bromophenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135759931
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid
CID 135491097
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
2-[(E)-3,3,3-trifluoro-1-methoxyprop-1-enyl]thiophene
CID 10679856
1,1,1,4,4,4-hexafluoro-2-thiophen-2-ylbutane-2,3-diol
CID 10779091
2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-one
CID 103749127
2-buta-1,3-dien-2-ylthiophene
CID 58963888

Frequently Asked Questions

What is the IUPAC name of (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol?
The IUPAC name of (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol (CID 58914155) is (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol.
What is the SMILES notation for (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol?
The canonical SMILES for (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol is [2H]/C(=C(/O)c1cccs1)C(O)C(F)(F)F.
What is the InChIKey of (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol?
The InChIKey is PCGZWDUJVMFOKT-WIEMPLCCSA-N. The full InChI is InChI=1S/C8H7F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,7,12-13H/b5-4-/i4D.
What are the key properties of (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol?
(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol has a molecular weight of 225.21 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol is sourced from PubChem (CID 58914155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).